N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide

C7H12N6O2S — CID 79373404

IUPACN-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCCN=[N+]=[N-])c1
InChIInChI=1S/C7H12N6O2S/c1-2-13-5-7(9-6-13)16(14,15)11-4-3-10-12-8/h5-6,11H,2-4H2,1H3
InChIKeyBJVRSHBSCWKTGC-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.49
Rot. Bonds6

About N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide

N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide (PubChem CID 79373404) has the molecular formula C7H12N6O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide
PubChem CID79373404
Molecular FormulaC7H12N6O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC NameN-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCCN=[N+]=[N-])c1
InChIInChI=1S/C7H12N6O2S/c1-2-13-5-7(9-6-13)16(14,15)11-4-3-10-12-8/h5-6,11H,2-4H2,1H3
InChIKeyBJVRSHBSCWKTGC-UHFFFAOYSA-N
XLogP0.49
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide (CID 79373404) is N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCCN=[N+]=[N-])c1.
What is the InChIKey of N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide?
The InChIKey is BJVRSHBSCWKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O2S/c1-2-13-5-7(9-6-13)16(14,15)11-4-3-10-12-8/h5-6,11H,2-4H2,1H3.
What are the key properties of N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide?
N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide has a molecular weight of 244.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 79373404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).